BioLiP

PDB

BioLiP

PDB CCD ID:

VY7

Number of entries in BioLiP:

Chemical formula:

C20 H24 N6 O4

InChI:

InChI=1S/C20H24N6O4/c21-18-13-9-26(10-14(13)23-20(22)24-18)17(27)11-30-16-4-2-1-3-15(16)25-7-5-12(6-8-25)19(28)29/h1-4,12H,5-11H2,(H,28,29)(H4,21,22,23,24)

InChIKey:

GJSALIBRKRZNLE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(Oc1c(cccc1)N2CCC(CC2)C(=O)O)C(N3Cc4c(C3)nc(N)nc4N)=O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)N2CCC(CC2)C(=O)O)OCC(=O)N3Cc4c(nc(nc4N)N)C3
CACTVS 3.385	Nc1nc(N)c2CN(Cc2n1)C(=O)COc3ccccc3N4CCC(CC4)C(O)=O

Name:

1-{2-[2-(2,4-diamino-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethoxy]phenyl}piperidine-4-carboxylic acid

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).